10.60732/1edbb6e0

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QM9x Dataset

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther,
Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.

Citation

Schreiner, M., Arghya Bhowmik, Tejs Vegge, Busk, J., & Winther, O. (2023). QM9x (Version 0) [Data set]. ColabFit. https://doi.org/10.60732/1EDBB6E0